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SIC-LSD study of δ-Pu and PuO2±x

Published online by Cambridge University Press:  01 February 2011

L. Petit,
A. Svane,
Z. Szotek and
W. M. Temmerman
L. Petit
Affiliation:
Computer Science and Mathematics Division, and Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USADepartment of Physics and Astronomy, University of Aarhus, DK-8000 Aarhus C, Denmark
A. Svane
Affiliation:
Department of Physics and Astronomy, University of Aarhus, DK-8000 Aarhus C, Denmark
Z. Szotek
Affiliation:
Daresbury Laboratory, Daresbury, Warrington WA4 4AD, UK
W. M. Temmerman
Affiliation:
Daresbury Laboratory, Daresbury, Warrington WA4 4AD, UK
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Abstract

The electronic structures of actinide solid systems are calculated using the self-interaction corrected local spin density approximation. Within this scheme the 5f electron manifold is considered to consist of both localized and delo-calized states, and by varying their relative proportions the energetically most favourable (ground state) configuration can be established. Specifically, we discuss elemental Pu in its δ-phase, and the effects of adding O to PuO2.

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References

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